acetic acid;2-butylhexadecanamide

C22H45NO3 — CID 174441858

IUPACacetic acid;2-butylhexadecanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCC(CCCC)C(N)=O
InChIInChI=1S/C20H41NO.C2H4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19(20(21)22)17-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3,(H2,21,22);1H3,(H,3,4)
InChIKeyKQFJCATZZLSBPA-UHFFFAOYSA-N
MW371.61 g/mol
LogP6.46
Rot. Bonds17

About acetic acid;2-butylhexadecanamide

acetic acid;2-butylhexadecanamide (PubChem CID 174441858) has the molecular formula C22H45NO3 and a molecular weight of 371.61 g/mol. Its IUPAC name is acetic acid;2-butylhexadecanamide.

Molecular Properties

Compound Nameacetic acid;2-butylhexadecanamide
PubChem CID174441858
Molecular FormulaC22H45NO3
Molecular Weight371.61 g/mol
Exact Mass371.34
IUPAC Nameacetic acid;2-butylhexadecanamide
SMILESCC(=O)O.CCCCCCCCCCCCCCC(CCCC)C(N)=O
InChIInChI=1S/C20H41NO.C2H4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19(20(21)22)17-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3,(H2,21,22);1H3,(H,3,4)
InChIKeyKQFJCATZZLSBPA-UHFFFAOYSA-N
XLogP6.46
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
2,9-dibutyldecanediamide
CID 141080467
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
ethene;2-hexadecyloctadecanamide
CID 87836706
acetic acid;2-[3-(dimethylamino)propyl]octadecanamide
CID 163839968
12-carbamoyltricosanoic acid
CID 118615002
7-carbamoylpentadecanoic acid
CID 140987363
2-undecylhexanediamide
CID 174629940
2-(2-hydroxyethyl)tetradecanamide
CID 154187361

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-butylhexadecanamide?
The IUPAC name of acetic acid;2-butylhexadecanamide (CID 174441858) is acetic acid;2-butylhexadecanamide.
What is the SMILES notation for acetic acid;2-butylhexadecanamide?
The canonical SMILES for acetic acid;2-butylhexadecanamide is CC(=O)O.CCCCCCCCCCCCCCC(CCCC)C(N)=O.
What is the InChIKey of acetic acid;2-butylhexadecanamide?
The InChIKey is KQFJCATZZLSBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO.C2H4O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19(20(21)22)17-6-4-2;1-2(3)4/h19H,3-18H2,1-2H3,(H2,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;2-butylhexadecanamide?
acetic acid;2-butylhexadecanamide has a molecular weight of 371.61 g/mol, XLogP of 6.46, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-butylhexadecanamide is sourced from PubChem (CID 174441858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).